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  • 1
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 9113-9113 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A recent publication on Monte Carlo simulations of phase transitions in liquid crystals suggests that the nematic-smectic A phase transition is continuous and the smectic A-smectic C transition is discontinuous, but the authors conclude that their calculations do not agree with experimental observations. However, recent experimental results show that both the nematic to smectic A and the smectic A to smectic C transitions can be either continuous or discontinuous. Therefore, it is suggested that a careful examination of experimental results may be useful for future computer simulations of liquid crystal ordering.© 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 8963-8969 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The 14N nuclear magnetic resonance spectra of polycrystalline samples of KNO3, NH4NO3, and several amino acids have been studied under the condition of magic angle spinning. These compounds have 14N quadrupolar coupling constants of about 1 MHz, but it is possible to obtain peaks with linewidths of a few hundred Hz and good signal/noise ratio. The spectra contain information on both isotropic chemical shifts and quadrupolar coupling constants. The effect of very small deviations from the magic angle (≤0.05°) is studied, and the corresponding spectral features are analyzed qualitatively and quantitatively. The use of a weak pulse or a weak composite pulse causes an increase in the signal intensity, and an analysis is given to explain these unusual results. © 1999 American Institute of Physics.
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  • 3
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 7480-7485 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The transfer of homonuclear spin polarization in a small ring system of protons which are coupled with dipole–dipole interaction has been explored experimentally. The approach was to follow the magnetization transfer from one initially polarized proton to other protons in a benzene molecule dissolved in a liquid crystal matrix. The results show that, at times up to about 100 ms, the magnetization of the initially polarized spin oscillates around a value higher than 1/6 of its initial magnetization, and the system does not approach a state close to thermodynamic equilibrium on this time scale. © 1999 American Institute of Physics.
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  • 4
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 2392-2398 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A strategy of designing new heteronuclear broadband decoupling sequences for solid state NMR is presented. From a semiquantitative analysis of the problem, it is concluded that the use of multifrequency excitation in the rotating frame would lead to an effective averaging of the heteronuclear dipolar interaction. The actual implementation involves a phase modulation of the decoupler as a function that is a sum of several cosine terms. The new decoupling sequences are abbreviated as CPM m-n for cosine phase modulation with m harmonics and having frequency intervals of ωrf/n, where m and n are integers. Experimental results show that their performances are considerably better than those of the existing decoupling methods, under conditions of moderate spinning rate and decoupling power. © 2000 American Institute of Physics.
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  • 5
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 6963-6965 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The use of nuclei with spin 〉1/2 and quadrupolar splitting of the spin energy levels has certain advantages over systems of interacting spins 1/2 for building quantum logic gates. Experimental demonstration has been made using 23Na (spin 3/2) NMR in a lyotropic liquid crystal system. The pulse sequences for establishing effective pure quantum states are given, and the resulting NMR spectra are presented. © 2000 American Institute of Physics.
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  • 6
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 7977-7982 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The 14N NMR spectra of solids are usually very broad due to the presence of large quadrupole coupling constants. However, even partial excitation of the whole spectrum can give valuable information. With magic angle spinning (MAS), the spectrum consists of a number of peaks, but normally the centerband cannot be readily distinguished from the spinning sidebands. Multiple-pulse methods of sideband elimination, such as TOSS and PASS, cannot be used for 14N because of its short spin–spin relaxation time. On the other hand, the sidebands can be eliminated by systematic data treatment. First, the signal-to-noise ratio (S/N) is enhanced by co-adding all the peaks in a MAS spectrum in a periodic way. Then, several spectra obtained at different spinning rates are added or multiplied together to identify the centerband. In the centerband region of the spectrum obtained from the addition method, the residual sidebands can be distinguished from the weak signals by the use of logical or digital filtering. Results obtained by using these methods to treat the spectra of two mixtures of KNO3, Pb(NO3)2, and NH4Cl are shown. The experimental requirements are not very stringent, the S/N ratio is good, and peaks covering a large range of chemical shifts can be readily observed with high-resolution. © 1999 American Institute of Physics.
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  • 7
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 6839-6848 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Molecular dynamics simulations have been performed for the nematic liquid crystal 4-n-pentyl-4'-cyanobiphenyl (5CB) using a realistic atom–atom potential as well as a pseudorealistic atom–atom potential. The latter treats the phenyl rings in the 5CB molecule as simple spheres. This method allows a considerable decrease in computational time while still retaining important aspects of the structural anisotropy. Molecular ordering has been studied using both approaches by calculating order parameters for the principle molecular axis as well as for individual molecular segments. Molecular conformations and dynamics have been examined using dihedral angle distribution functions for the biphenyl core and for the alkyl chain. Analysis of the data allows the inter and intra molecular contributions to the conformational equilibria of the chain to be separated. This information can be used to determine the conformational equilibria of the alkyl chain under the influence of the nematic field created by surrounding molecules. Transport properties have been examined by calculating diffusion coefficients in directions both parallel and perpendicular to the nematic director. All properties calculated using the pseudomolecular potential are compared with those obtained from the more complete atom–atom potential to assess the validity of the simplified approach.
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  • 8
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 100 (1994), S. 1470-1476 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A new method which uses carbon-13 NMR with rapidly decelerated sample spinning to study the reorientation of a nematic and a smectic liquid crystal is presented. When a macroscopically ordered liquid crystal is subjected to a new torque of sufficient magnitude, the direction of the macroscopic ordering changes in response to the new torque. In our experiments, the liquid crystal is spun rapidly at an angle slightly less than the magic angle, so that its director aligns along the spinning axis. The rapid spinning is suddenly stopped, and the liquid crystal molecules reorient so that the director would align along the magnetic field. The carbon-13 chemical shift, which is very sensitive to the angle that the molecular segment forms with respect to the magnetic field, is observed as a function of time following the stopping of the spinner. By fitting the chemical shift data as a function of time to a physically meaningful equation, a time constant can be calculated for various molecular segments of the liquid crystal molecule. This time constant provides information about the macroscopic reorientation of the liquid crystal from the alignment caused by the spinning torque to the alignment caused by the magnetic field. A room temperature nematic, 4-n-pentyl-4'-cyanobiphenyl (5CB), and a room temperature smectic, 4-n-octyl-4'-cyanobiphenyl (8CB), are studied by this technique. The reorientation time constant of 8CB is about 300 times larger than that of 5CB, and the reorientation time constant of the aromatic core is slightly smaller than the reorientation time constant of the aliphatic chain for both compounds. These results are among the first experimental data in the field of studying liquid reorientation on the level of the molecular segment, and a possible explanation for these results is presented.
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  • 9
    Electronic Resource
    Electronic Resource
    s.l. : American Chemical Society
    Langmuir 9 (1993), S. 1228-1231 
    ISSN: 1520-5827
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 10
    Electronic Resource
    Electronic Resource
    s.l. : American Chemical Society
    Langmuir 8 (1992), S. 446-451 
    ISSN: 1520-5827
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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